{"id":"W2034514043","doi":"10.1021/jp000810x","title":"Density Functional Theory Analysis of Stereoelectronic Properties of Cobalamins","year":2000,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Porphyrin Metabolism and Disorders","field":"Biochemistry, Genetics and Molecular Biology","cited_by":69,"is_retracted":false,"has_abstract":true,"ca_institutions":"Steacie Institute for Molecular Sciences","funders":"","keywords":"Corrin; Chemistry; Steric effects; Density functional theory; Ligand (biochemistry); Bond length; Trans effect; Crystallography; Stereochemistry; Electronic effect; Isopropyl; Methyl group; Alkyl; Computational chemistry; Cobalt; Medicinal chemistry; Crystal structure; Inorganic chemistry; Organic chemistry","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002477137,0.0000878944,0.0002555577,0.00001697262,0.00002645156,0.000002790122,0.0002037537,0.0000415764,0.0001027031],"category_scores_gemma":[0.00003944096,0.00005432632,0.000285602,0.0001589902,0.0001920463,0.000004137681,0.00002703996,0.0001000008,7.570795e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00000541677,"about_ca_system_score_gemma":0.00007829061,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000004029447,"about_ca_topic_score_gemma":0.000001161024,"domain_scores_codex":[0.9993331,0.00006712368,0.0002314736,0.00007208264,0.0001886797,0.0001074675],"domain_scores_gemma":[0.9993947,0.00002052628,0.0002145682,0.0002003447,0.0001335234,0.00003629462],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0006342653,0.0001854139,0.0002697621,0.00002210802,0.0007537027,2.435697e-7,0.00008232912,0.001433161,0.9955754,0.00003626322,0.00007282563,0.0009345089],"study_design_scores_gemma":[0.0002953847,0.0000937931,0.005074952,0.000008637659,0.0008598109,0.000008009446,0.00009827425,0.0001227689,0.9928448,0.0002612106,0.0002703219,0.00006207148],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9979761,0.001034338,0.0001974814,0.00002192883,0.000008724688,0.00002251237,0.000007837919,0.000001074242,0.0007299684],"genre_scores_gemma":[0.9992753,0.0001519625,0.000008106272,0.0000250829,0.0001386833,4.558873e-7,0.000007678559,0.000005035953,0.0003876712],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00480519,"threshold_uncertainty_score":0.2215363,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006225931640700393,"score_gpt":0.2040885605940769,"score_spread":0.1978626289533765,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}